Determination of symmetries and idealized cell parameters for simulated structures

Authors
Hundt, R Schon, JC Hannemann, A Jansen, M
Citation
R. Hundt et al., Determination of symmetries and idealized cell parameters for simulated structures, J APPL CRYS, 32, 1999, pp. 413-416
Citations number
10
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF APPLIED CRYSTALLOGRAPHY
ISSN journal
00218898 → ACNP
Volume
32
Year of publication
1999
Part
3
Pages
413 - 416
Database
ISI
SICI code
0021-8898(19990601)32:<413:DOSAIC>2.0.ZU;2-I
Abstract
A robust algorithm is presented that determines the symmetries present in a n atomic configuration and idealizes the cell parameters according to the c rystal system suggested by the symmetries detected. No information besides the coordinates of the atoms within some arbitrary unit cell of the crystal is required.